(2S)-2-[[2-(4-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid

C15H17FN4O3 — CID 119361393

IUPAC(2S)-2-[[2-(4-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cnn(-c2ccc(F)cc2)n1)C(=O)O
InChIInChI=1S/C15H17FN4O3/c1-9(2)7-12(15(22)23)18-14(21)13-8-17-20(19-13)11-5-3-10(16)4-6-11/h3-6,8-9,12H,7H2,1-2H3,(H,18,21)(H,22,23)/t12-/m0/s1
InChIKeyPTDBXOOSVSKRSS-LBPRGKRZSA-N
MW320.32 g/mol
LogP1.64
Rot. Bonds6

About (2S)-2-[[2-(4-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-(4-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 119361393) has the molecular formula C15H17FN4O3 and a molecular weight of 320.32 g/mol. Its IUPAC name is (2S)-2-[[2-(4-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid
PubChem CID119361393
Molecular FormulaC15H17FN4O3
Molecular Weight320.32 g/mol
Exact Mass320.13
IUPAC Name(2S)-2-[[2-(4-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cnn(-c2ccc(F)cc2)n1)C(=O)O
InChIInChI=1S/C15H17FN4O3/c1-9(2)7-12(15(22)23)18-14(21)13-8-17-20(19-13)11-5-3-10(16)4-6-11/h3-6,8-9,12H,7H2,1-2H3,(H,18,21)(H,22,23)/t12-/m0/s1
InChIKeyPTDBXOOSVSKRSS-LBPRGKRZSA-N
XLogP1.64
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
N-(1-amino-4-methylpentan-2-yl)-2-phenyltriazole-4-carboxamide;hydrochloride
CID 119588205
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(4-fluorophenyl)triazole-4-carboxamide
CID 119598860
2-(4-fluorophenyl)-N-methylsulfonyltriazole-4-carboxamide
CID 146154734
4-methyl-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]pentanoic acid
CID 43091764
(2S)-4-methyl-2-[(1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 119362167
3-[[2-(4-fluorophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207140
N-pentan-2-yl-2-phenyltriazole-4-carboxamide
CID 18189508
(2S)-2-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoic acid
CID 119361697
ethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid
CID 175783464
(2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 119361349
4-methyl-2-[(1-methylimidazole-4-carbonyl)amino]pentanoic acid
CID 107971121

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(4-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid (CID 119361393) is (2S)-2-[[2-(4-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1cnn(-c2ccc(F)cc2)n1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is PTDBXOOSVSKRSS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17FN4O3/c1-9(2)7-12(15(22)23)18-14(21)13-8-17-20(19-13)11-5-3-10(16)4-6-11/h3-6,8-9,12H,7H2,1-2H3,(H,18,21)(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-(4-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 320.32 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119361393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).